USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 130 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 1 ILE N :NH3+ -133:sc= -0.895 (180deg=-2.57!) USER MOD Set 1.2: A 2 ASN : amide:sc= -3.17! C(o=-4.1!,f=-2.9!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -159:sc= 0 (180deg=-0.114) USER MOD Single : A 11 LYS NZ :NH3+ -149:sc= -0.0579 (180deg=-0.474) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.076 4.862 -9.494 1.00 0.00 N ATOM 2 CA ILE A 1 0.682 3.634 -8.748 1.00 0.00 C ATOM 3 C ILE A 1 1.901 2.726 -8.580 1.00 0.00 C ATOM 4 O ILE A 1 2.213 1.927 -9.442 1.00 0.00 O ATOM 5 CB ILE A 1 -0.405 2.891 -9.530 1.00 0.00 C ATOM 6 CG1 ILE A 1 -1.502 3.878 -9.937 1.00 0.00 C ATOM 7 CG2 ILE A 1 -1.006 1.792 -8.653 1.00 0.00 C ATOM 8 CD1 ILE A 1 -2.039 3.506 -11.320 1.00 0.00 C ATOM 0 H1 ILE A 1 0.697 5.700 -9.008 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.113 4.925 -9.535 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.693 4.819 -10.460 1.00 0.00 H new ATOM 0 HA ILE A 1 0.299 3.911 -7.766 1.00 0.00 H new ATOM 0 HB ILE A 1 0.031 2.442 -10.423 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -2.310 3.861 -9.205 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -1.105 4.893 -9.951 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -1.780 1.264 -9.211 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -0.224 1.090 -8.363 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -1.443 2.238 -7.760 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -2.820 4.210 -11.608 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.228 3.545 -12.048 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -2.452 2.498 -11.291 1.00 0.00 H new ATOM 22 N ASN A 2 2.596 2.839 -7.481 1.00 0.00 N ATOM 23 CA ASN A 2 3.798 1.977 -7.272 1.00 0.00 C ATOM 24 C ASN A 2 4.379 2.215 -5.875 1.00 0.00 C ATOM 25 O ASN A 2 4.903 3.271 -5.584 1.00 0.00 O ATOM 26 CB ASN A 2 4.870 2.294 -8.328 1.00 0.00 C ATOM 27 CG ASN A 2 4.548 3.613 -9.039 1.00 0.00 C ATOM 28 OD1 ASN A 2 4.616 3.697 -10.250 1.00 0.00 O ATOM 29 ND2 ASN A 2 4.197 4.655 -8.334 1.00 0.00 N ATOM 0 H ASN A 2 2.386 3.487 -6.721 1.00 0.00 H new ATOM 0 HA ASN A 2 3.496 0.934 -7.367 1.00 0.00 H new ATOM 0 HB2 ASN A 2 5.849 2.359 -7.853 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.922 1.485 -9.056 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.981 5.536 -8.800 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.139 4.587 -7.318 1.00 0.00 H new ATOM 36 N TRP A 3 4.296 1.230 -5.017 1.00 0.00 N ATOM 37 CA TRP A 3 4.850 1.357 -3.631 1.00 0.00 C ATOM 38 C TRP A 3 3.871 2.106 -2.719 1.00 0.00 C ATOM 39 O TRP A 3 3.760 1.803 -1.548 1.00 0.00 O ATOM 40 CB TRP A 3 6.190 2.097 -3.663 1.00 0.00 C ATOM 41 CG TRP A 3 6.874 1.963 -2.336 1.00 0.00 C ATOM 42 CD1 TRP A 3 7.509 2.974 -1.698 1.00 0.00 C ATOM 43 CD2 TRP A 3 7.006 0.790 -1.472 1.00 0.00 C ATOM 44 NE1 TRP A 3 8.021 2.498 -0.505 1.00 0.00 N ATOM 45 CE2 TRP A 3 7.738 1.169 -0.321 1.00 0.00 C ATOM 46 CE3 TRP A 3 6.573 -0.550 -1.563 1.00 0.00 C ATOM 47 CZ2 TRP A 3 8.031 0.266 0.695 1.00 0.00 C ATOM 48 CZ3 TRP A 3 6.867 -1.464 -0.537 1.00 0.00 C ATOM 49 CH2 TRP A 3 7.595 -1.056 0.591 1.00 0.00 C ATOM 0 H TRP A 3 3.862 0.330 -5.220 1.00 0.00 H new ATOM 0 HA TRP A 3 5.001 0.353 -3.233 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.823 1.689 -4.452 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.029 3.150 -3.895 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.601 3.987 -2.061 1.00 0.00 H new ATOM 0 HE1 TRP A 3 8.546 3.067 0.159 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.012 -0.875 -2.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.593 0.586 1.560 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.530 -2.487 -0.617 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.817 -1.763 1.377 1.00 0.00 H new ATOM 60 N LYS A 4 3.162 3.075 -3.225 1.00 0.00 N ATOM 61 CA LYS A 4 2.205 3.816 -2.356 1.00 0.00 C ATOM 62 C LYS A 4 0.814 3.189 -2.475 1.00 0.00 C ATOM 63 O LYS A 4 -0.172 3.732 -2.015 1.00 0.00 O ATOM 64 CB LYS A 4 2.155 5.273 -2.783 1.00 0.00 C ATOM 65 CG LYS A 4 3.581 5.788 -2.995 1.00 0.00 C ATOM 66 CD LYS A 4 3.540 7.172 -3.640 1.00 0.00 C ATOM 67 CE LYS A 4 4.970 7.666 -3.871 1.00 0.00 C ATOM 68 NZ LYS A 4 4.966 8.718 -4.925 1.00 0.00 N ATOM 0 H LYS A 4 3.202 3.385 -4.196 1.00 0.00 H new ATOM 0 HA LYS A 4 2.535 3.759 -1.319 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.579 5.375 -3.703 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.650 5.869 -2.023 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.106 5.837 -2.041 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.137 5.097 -3.629 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.001 7.129 -4.586 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.002 7.869 -2.998 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.383 8.066 -2.945 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.609 6.836 -4.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.937 9.055 -5.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.589 8.322 -5.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.369 9.513 -4.620 1.00 0.00 H new ATOM 82 N GLY A 5 0.744 2.029 -3.061 1.00 0.00 N ATOM 83 CA GLY A 5 -0.547 1.309 -3.198 1.00 0.00 C ATOM 84 C GLY A 5 -0.369 -0.057 -2.537 1.00 0.00 C ATOM 85 O GLY A 5 -1.222 -0.917 -2.592 1.00 0.00 O ATOM 0 H GLY A 5 1.546 1.540 -3.459 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.352 1.867 -2.720 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.817 1.197 -4.248 1.00 0.00 H new ATOM 89 N ILE A 6 0.764 -0.242 -1.911 1.00 0.00 N ATOM 90 CA ILE A 6 1.069 -1.517 -1.220 1.00 0.00 C ATOM 91 C ILE A 6 1.649 -1.174 0.162 1.00 0.00 C ATOM 92 O ILE A 6 1.435 -1.879 1.128 1.00 0.00 O ATOM 93 CB ILE A 6 2.078 -2.313 -2.074 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.339 -3.441 -2.797 1.00 0.00 C ATOM 95 CG2 ILE A 6 3.187 -2.913 -1.205 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.280 -3.130 -4.293 1.00 0.00 C ATOM 0 H ILE A 6 1.504 0.458 -1.852 1.00 0.00 H new ATOM 0 HA ILE A 6 0.177 -2.130 -1.089 1.00 0.00 H new ATOM 0 HB ILE A 6 2.536 -1.633 -2.793 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.849 -4.390 -2.631 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.331 -3.546 -2.396 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.883 -3.468 -1.835 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.721 -2.113 -0.692 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.748 -3.586 -0.468 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.754 -3.932 -4.811 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.751 -2.190 -4.449 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.293 -3.046 -4.687 1.00 0.00 H new ATOM 108 N ALA A 7 2.363 -0.077 0.266 1.00 0.00 N ATOM 109 CA ALA A 7 2.927 0.322 1.584 1.00 0.00 C ATOM 110 C ALA A 7 1.941 1.277 2.261 1.00 0.00 C ATOM 111 O ALA A 7 2.122 1.679 3.393 1.00 0.00 O ATOM 112 CB ALA A 7 4.266 1.030 1.375 1.00 0.00 C ATOM 0 H ALA A 7 2.576 0.554 -0.506 1.00 0.00 H new ATOM 0 HA ALA A 7 3.086 -0.558 2.207 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.678 1.322 2.341 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.960 0.355 0.873 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.116 1.918 0.761 1.00 0.00 H new ATOM 118 N ALA A 8 0.898 1.635 1.565 1.00 0.00 N ATOM 119 CA ALA A 8 -0.119 2.557 2.139 1.00 0.00 C ATOM 120 C ALA A 8 -1.496 1.903 2.027 1.00 0.00 C ATOM 121 O ALA A 8 -2.395 2.190 2.789 1.00 0.00 O ATOM 122 CB ALA A 8 -0.112 3.876 1.360 1.00 0.00 C ATOM 0 H ALA A 8 0.706 1.324 0.613 1.00 0.00 H new ATOM 0 HA ALA A 8 0.111 2.759 3.185 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.857 4.551 1.781 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.874 4.335 1.430 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.348 3.682 0.314 1.00 0.00 H new ATOM 128 N MET A 9 -1.668 1.022 1.079 1.00 0.00 N ATOM 129 CA MET A 9 -2.981 0.343 0.918 1.00 0.00 C ATOM 130 C MET A 9 -2.951 -0.974 1.698 1.00 0.00 C ATOM 131 O MET A 9 -3.206 -1.006 2.883 1.00 0.00 O ATOM 132 CB MET A 9 -3.221 0.062 -0.566 1.00 0.00 C ATOM 133 CG MET A 9 -4.538 -0.693 -0.741 1.00 0.00 C ATOM 134 SD MET A 9 -4.328 -1.983 -1.994 1.00 0.00 S ATOM 135 CE MET A 9 -5.952 -2.756 -1.799 1.00 0.00 C ATOM 0 H MET A 9 -0.952 0.744 0.408 1.00 0.00 H new ATOM 0 HA MET A 9 -3.784 0.975 1.298 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.251 0.998 -1.123 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.397 -0.525 -0.973 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.844 -1.137 0.206 1.00 0.00 H new ATOM 0 HG3 MET A 9 -5.328 -0.004 -1.041 1.00 0.00 H new ATOM 0 HE1 MET A 9 -5.919 -3.774 -2.186 1.00 0.00 H new ATOM 0 HE2 MET A 9 -6.220 -2.778 -0.743 1.00 0.00 H new ATOM 0 HE3 MET A 9 -6.697 -2.182 -2.351 1.00 0.00 H new ATOM 145 N ALA A 10 -2.625 -2.060 1.052 1.00 0.00 N ATOM 146 CA ALA A 10 -2.560 -3.355 1.776 1.00 0.00 C ATOM 147 C ALA A 10 -1.810 -3.139 3.091 1.00 0.00 C ATOM 148 O ALA A 10 -2.012 -3.850 4.055 1.00 0.00 O ATOM 149 CB ALA A 10 -1.821 -4.386 0.923 1.00 0.00 C ATOM 0 H ALA A 10 -2.402 -2.104 0.058 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.567 -3.722 1.977 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.775 -5.335 1.457 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.351 -4.525 -0.019 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.809 -4.034 0.722 1.00 0.00 H new ATOM 155 N LYS A 11 -0.951 -2.151 3.143 1.00 0.00 N ATOM 156 CA LYS A 11 -0.210 -1.886 4.407 1.00 0.00 C ATOM 157 C LYS A 11 -1.163 -1.216 5.398 1.00 0.00 C ATOM 158 O LYS A 11 -1.247 -1.595 6.549 1.00 0.00 O ATOM 159 CB LYS A 11 0.974 -0.960 4.127 1.00 0.00 C ATOM 160 CG LYS A 11 1.945 -1.003 5.309 1.00 0.00 C ATOM 161 CD LYS A 11 2.609 -2.381 5.377 1.00 0.00 C ATOM 162 CE LYS A 11 2.365 -2.999 6.756 1.00 0.00 C ATOM 163 NZ LYS A 11 2.969 -2.129 7.805 1.00 0.00 N ATOM 0 H LYS A 11 -0.734 -1.523 2.369 1.00 0.00 H new ATOM 0 HA LYS A 11 0.164 -2.822 4.822 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.482 -1.268 3.213 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.623 0.059 3.968 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.703 -0.228 5.198 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.413 -0.798 6.238 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.205 -3.030 4.600 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.679 -2.290 5.192 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.295 -3.110 6.932 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.801 -3.997 6.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.281 -2.716 8.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.786 -1.622 7.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.262 -1.441 8.135 1.00 0.00 H new ATOM 177 N LYS A 12 -1.896 -0.228 4.952 1.00 0.00 N ATOM 178 CA LYS A 12 -2.855 0.456 5.870 1.00 0.00 C ATOM 179 C LYS A 12 -4.289 0.094 5.471 1.00 0.00 C ATOM 180 O LYS A 12 -5.052 -0.420 6.265 1.00 0.00 O ATOM 181 CB LYS A 12 -2.667 1.971 5.780 1.00 0.00 C ATOM 182 CG LYS A 12 -1.206 2.318 6.067 1.00 0.00 C ATOM 183 CD LYS A 12 -0.901 3.722 5.541 1.00 0.00 C ATOM 184 CE LYS A 12 0.484 4.155 6.022 1.00 0.00 C ATOM 185 NZ LYS A 12 0.578 5.641 5.987 1.00 0.00 N ATOM 0 H LYS A 12 -1.872 0.133 3.998 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.668 0.131 6.893 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.949 2.325 4.788 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.319 2.473 6.495 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.014 2.270 7.139 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.548 1.590 5.592 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.939 3.730 4.452 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.656 4.426 5.891 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.659 3.792 7.035 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.255 3.716 5.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.520 5.937 6.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.428 5.975 5.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.149 6.050 6.609 1.00 0.00 H new ATOM 199 N LEU A 13 -4.663 0.355 4.247 1.00 0.00 N ATOM 200 CA LEU A 13 -6.046 0.021 3.800 1.00 0.00 C ATOM 201 C LEU A 13 -6.325 -1.459 4.069 1.00 0.00 C ATOM 202 O LEU A 13 -7.034 -1.807 4.992 1.00 0.00 O ATOM 203 CB LEU A 13 -6.183 0.294 2.301 1.00 0.00 C ATOM 204 CG LEU A 13 -6.503 1.773 2.075 1.00 0.00 C ATOM 205 CD1 LEU A 13 -7.902 2.077 2.612 1.00 0.00 C ATOM 206 CD2 LEU A 13 -5.477 2.634 2.815 1.00 0.00 C ATOM 0 H LEU A 13 -4.070 0.785 3.537 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.759 0.636 4.349 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.259 0.029 1.787 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.972 -0.328 1.879 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.465 1.996 1.009 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.132 3.130 2.452 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.634 1.462 2.089 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.938 1.856 3.679 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.704 3.688 2.655 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.517 2.412 3.881 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.478 2.416 2.436 1.00 0.00 H new ATOM 218 N LEU A 14 -5.775 -2.336 3.271 1.00 0.00 N ATOM 219 CA LEU A 14 -6.018 -3.789 3.497 1.00 0.00 C ATOM 220 C LEU A 14 -4.832 -4.388 4.252 1.00 0.00 C ATOM 221 O LEU A 14 -4.491 -5.540 4.068 1.00 0.00 O ATOM 222 CB LEU A 14 -6.182 -4.500 2.152 1.00 0.00 C ATOM 223 CG LEU A 14 -7.612 -5.032 2.033 1.00 0.00 C ATOM 224 CD1 LEU A 14 -7.952 -5.864 3.271 1.00 0.00 C ATOM 225 CD2 LEU A 14 -8.584 -3.854 1.929 1.00 0.00 C ATOM 0 H LEU A 14 -5.173 -2.111 2.479 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.928 -3.918 4.084 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.969 -3.811 1.335 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.469 -5.320 2.072 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.696 -5.655 1.143 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.971 -6.243 3.186 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.259 -6.701 3.348 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.870 -5.241 4.162 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.604 -4.230 1.844 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.499 -3.233 2.821 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.342 -3.259 1.048 1.00 0.00 H new HETATM 237 N NH2 A 15 -4.183 -3.645 5.106 1.00 0.00 N TER 240 NH2 A 15